Input 04-lithium.01-ground_state.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Total energy -4.178846210000000e+00 -4.178845955000000e+00 8.500000000000000e-07 -2.549999997825125e-07 PASS
Eigenvalues -1.739076910000000e+00 -1.739077000000000e+00 8.700000000000000e-06 8.999999989711682e-08 PASS
Hartree 2.706538300000000e+00 2.706538100000000e+00 1.140000000000000e-06 2.000000001167734e-07 PASS
Int[n*v_xc] -1.309725330000000e+00 -1.309725510000000e+00 1.000000000000000e-06 1.800000000162782e-07 PASS
Exchange -1.002376980000000e+00 -1.002377180000000e+00 1.000000000000000e-06 2.000000001167734e-07 PASS
Correlation -4.057934000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -1.999999999641178e-08 PASS
Kinetic 5.869313100000000e-01 5.869315500000000e-01 1.120000000000000e-06 -2.399999999846969e-07 PASS
External -6.429359180000000e+00 -6.429358890000000e+00 1.610000000000000e-06 -2.900000000138903e-07 PASS
Dipole 6.292280000000000e-07 0.000000000000000e+00 5.000000000000000e-06 6.292280000000000e-07 PASS
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